2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 509017
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(CC(=O)NCCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C19H28N2O4/c1-25-15-5-3-2-4-14(15)6-9-20-18(24)13-21-10-7-19(8-11-21)16(22)12-17(19)23/h2-5,16-17,22-23H,6-13H2,1H3,(H,20,24)/t16-,17+
• InChIKey: QJWBUTCZPKAGDM-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.346413
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8749466
• LogD (pH = 7.4): -0.38710105
• Log P: -0.17579174
• 摩尔折射率: 95.5743 cm^3
• 极化性: 37.471355 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.32
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6